CID 159701402

C6H12MgO2 — CID 159701402

IUPAC—
SMILESCCCCOC(C)=O.[Mg]
InChIInChI=1S/C6H12O2.Mg/c1-3-4-5-8-6(2)7;/h3-5H2,1-2H3;
InChIKeyMXQYDMPSTCVFJC-UHFFFAOYSA-N
MW140.47 g/mol
LogP0.97
Rot. Bonds3

About CID 159701402

CID 159701402 (PubChem CID 159701402) has the molecular formula C6H12MgO2 and a molecular weight of 140.47 g/mol.

Molecular Properties

Compound NameCID 159701402
PubChem CID159701402
Molecular FormulaC6H12MgO2
Molecular Weight140.47 g/mol
Exact Mass140.07
IUPAC Name—
SMILESCCCCOC(C)=O.[Mg]
InChIInChI=1S/C6H12O2.Mg/c1-3-4-5-8-6(2)7;/h3-5H2,1-2H3;
InChIKeyMXQYDMPSTCVFJC-UHFFFAOYSA-N
XLogP0.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.47
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 146454532
butyl acetate;1,1,1,2,2,2-hexachloroethane
CID 175016872
alumane;hexyl acetate
CID 174832794
magnesium;hydride;pentyl acetate
CID 174803356
azane;tetradecyl acetate
CID 87432458
CID 162323537
CID 162323537

Frequently Asked Questions

What is the IUPAC name of CID 159701402?
The IUPAC name of CID 159701402 (CID 159701402) is not available.
What is the SMILES notation for CID 159701402?
The canonical SMILES for CID 159701402 is CCCCOC(C)=O.[Mg].
What is the InChIKey of CID 159701402?
The InChIKey is MXQYDMPSTCVFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.Mg/c1-3-4-5-8-6(2)7;/h3-5H2,1-2H3;.
What are the key properties of CID 159701402?
CID 159701402 has a molecular weight of 140.47 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159701402 is sourced from PubChem (CID 159701402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).